Details of the Drug

General Information of Drug (ID: DMD4CIU)

Drug Name
PMID27387065-Compound-6
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 324.4
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C10H16N2O4S3
IUPAC Name
4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
Canonical SMILES
CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
InChI
InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)
InChIKey
IAVUPMFITXYVAF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3154
ChEBI ID
CHEMBL269001
CAS Number
120280-13-9
TTD ID
D0T0YA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Carbonic anhydrase inhibitors: a review on the progress of patent literature (2011-2016).Expert Opin Ther Pat. 2016 Aug;26(8):947-56.